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Identification
NameN-cyclopropyl-2',6-dimethyl-4'-(5-methyl-1,3,4-oxadiazol-2-yl)biphenyl-3-carboxamide
Accession NumberDB07811
TypeSmall Molecule
GroupsExperimental
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
Prescription ProductsNot Available
Generic Prescription ProductsNot Available
Over the Counter ProductsNot Available
International BrandsNot Available
Brand mixturesNot Available
SaltsNot Available
CategoriesNot Available
CAS numberNot Available
WeightAverage: 347.4103
Monoisotopic: 347.163376931
Chemical FormulaC21H21N3O2
InChI KeyUBVTVSINEVHYSY-UHFFFAOYSA-N
InChI
InChI=1S/C21H21N3O2/c1-12-4-5-15(20(25)22-17-7-8-17)11-19(12)18-9-6-16(10-13(18)2)21-24-23-14(3)26-21/h4-6,9-11,17H,7-8H2,1-3H3,(H,22,25)
IUPAC Name
N-cyclopropyl-4-methyl-3-[2-methyl-4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]benzamide
SMILES
CC1=NN=C(O1)C1=CC=C(C(C)=C1)C1=CC(=CC=C1C)C(=O)NC1CC1
Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as biphenyls and derivatives. These are organic compounds containing to benzene rings linked together by a C-C bond.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassBiphenyls and derivatives
Direct ParentBiphenyls and derivatives
Alternative Parents
Substituents
  • Biphenyl
  • Benzoic acid or derivatives
  • Benzamide
  • Benzoyl
  • Toluene
  • Heteroaromatic compound
  • Oxadiazole
  • Azole
  • 1,3,4-oxadiazole
  • Secondary carboxylic acid amide
  • Carboxamide group
  • Oxacycle
  • Azacycle
  • Organoheterocyclic compound
  • Carboxylic acid derivative
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organonitrogen compound
  • Carbonyl group
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
Pharmacology
IndicationNot Available
PharmacodynamicsNot Available
Mechanism of actionNot Available
AbsorptionNot Available
Volume of distributionNot Available
Protein bindingNot Available
Metabolism
Route of eliminationNot Available
Half lifeNot Available
ClearanceNot Available
ToxicityNot Available
Affected organismsNot Available
PathwaysNot Available
SNP Mediated EffectsNot Available
SNP Mediated Adverse Drug ReactionsNot Available
ADMET
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+1.0
Blood Brain Barrier+0.9638
Caco-2 permeable+0.5692
P-glycoprotein substrateNon-substrate0.7679
P-glycoprotein inhibitor INon-inhibitor0.6552
P-glycoprotein inhibitor IINon-inhibitor0.8323
Renal organic cation transporterNon-inhibitor0.8907
CYP450 2C9 substrateNon-substrate0.7451
CYP450 2D6 substrateNon-substrate0.8361
CYP450 3A4 substrateSubstrate0.6015
CYP450 1A2 substrateNon-inhibitor0.5423
CYP450 2C9 substrateInhibitor0.6841
CYP450 2D6 substrateNon-inhibitor0.9092
CYP450 2C19 substrateInhibitor0.7942
CYP450 3A4 substrateInhibitor0.8253
CYP450 inhibitory promiscuityHigh CYP Inhibitory Promiscuity0.85
Ames testNon AMES toxic0.762
CarcinogenicityNon-carcinogens0.746
BiodegradationNot ready biodegradable0.9793
Rat acute toxicity2.3554 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9921
hERG inhibition (predictor II)Non-inhibitor0.8063
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
StateSolid
Experimental PropertiesNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.0333 mg/mLALOGPS
logP3.81ALOGPS
logP3.32ChemAxon
logS-4ALOGPS
pKa (Strongest Acidic)15.4ChemAxon
pKa (Strongest Basic)-0.42ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area68.02 Å2ChemAxon
Rotatable Bond Count4ChemAxon
Refractivity112.93 m3·mol-1ChemAxon
Polarizability39.53 Å3ChemAxon
Number of Rings4ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Mass Spec (NIST)Not Available
SpectraNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
External Links
ATC CodesNot Available
AHFS CodesNot Available
PDB EntriesNot Available
FDA labelNot Available
MSDSNot Available
Interactions
Drug InteractionsNot Available
Food InteractionsNot Available

Targets

1. Mitogen-activated protein kinase 14

Kind: protein

Organism: Human

Pharmacological action: unknown

Components

Name UniProt ID Details
Mitogen-activated protein kinase 14 Q16539 Details

References:

  1. Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. Pubmed

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Drug created on September 15, 2010 15:26 / Updated on September 16, 2013 18:07